REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1pug_1_C DATA FIRST_RESID 16 DATA SEQUENCE QMQEKMQKMQ EEIAQLEVTG ESGAGLVKVT INGAHNCRRV EIDPSLLEDD DATA SEQUENCE KEMLEDLVAA AFNDAARRIE ETQKEKMASV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 Q HA 0.000 nan 4.340 nan 0.000 0.214 16 Q C 0.000 176.001 176.000 0.001 0.000 1.003 16 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 16 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 17 M N -1.809 117.791 119.600 0.001 0.000 2.213 17 M HA -0.106 4.373 4.480 -0.002 0.000 0.263 17 M C 1.524 177.824 176.300 0.002 0.000 1.062 17 M CA 1.820 57.120 55.300 0.001 0.000 1.105 17 M CB -0.013 32.588 32.600 0.002 0.000 1.385 17 M HN 0.377 nan 8.290 nan 0.000 0.417 18 Q N 0.365 120.166 119.800 0.001 0.000 2.360 18 Q HA 0.033 4.371 4.340 -0.002 0.000 0.202 18 Q C 1.215 177.216 176.000 0.001 0.000 0.915 18 Q CA 0.287 56.091 55.803 0.002 0.000 0.943 18 Q CB 0.324 29.062 28.738 0.002 0.000 1.064 18 Q HN 0.697 nan 8.270 nan 0.000 0.511 19 E N -0.270 119.931 120.200 0.001 0.000 2.250 19 E HA -0.036 4.313 4.350 -0.002 0.000 0.192 19 E C 1.407 178.008 176.600 0.001 0.000 0.986 19 E CA 0.358 56.759 56.400 0.001 0.000 0.849 19 E CB 0.422 30.123 29.700 0.001 0.000 0.797 19 E HN 0.071 nan 8.360 nan 0.000 0.482 20 K N -0.058 120.342 120.400 0.001 0.000 2.314 20 K HA 0.091 4.410 4.320 -0.002 0.000 0.198 20 K C 1.739 178.340 176.600 0.001 0.000 1.045 20 K CA 0.310 56.597 56.287 0.001 0.000 0.988 20 K CB 0.324 32.825 32.500 0.001 0.000 0.783 20 K HN 0.062 nan 8.250 nan 0.000 0.484 21 M N 0.258 119.859 119.600 0.002 0.000 2.447 21 M HA -0.040 4.438 4.480 -0.002 0.000 0.264 21 M C 1.546 177.847 176.300 0.002 0.000 1.095 21 M CA 1.313 56.614 55.300 0.002 0.000 1.125 21 M CB -0.050 32.552 32.600 0.003 0.000 1.389 21 M HN 0.155 nan 8.290 nan 0.000 0.459 22 Q N 0.032 119.833 119.800 0.002 0.000 2.297 22 Q HA -0.075 4.263 4.340 -0.002 0.000 0.203 22 Q C 2.013 178.013 176.000 0.001 0.000 0.931 22 Q CA 0.666 56.470 55.803 0.002 0.000 0.885 22 Q CB 0.250 28.989 28.738 0.002 0.000 0.991 22 Q HN 0.508 nan 8.270 nan 0.000 0.498 23 K N 0.467 120.867 120.400 0.000 0.000 2.097 23 K HA -0.136 4.182 4.320 -0.002 0.000 0.205 23 K C 1.944 178.543 176.600 -0.001 0.000 1.050 23 K CA 1.098 57.384 56.287 -0.001 0.000 0.938 23 K CB -0.021 32.478 32.500 -0.001 0.000 0.718 23 K HN 0.017 nan 8.250 nan 0.000 0.442 24 M N 1.494 121.093 119.600 -0.001 0.000 2.229 24 M HA -0.109 4.370 4.480 -0.002 0.000 0.264 24 M C 2.111 178.409 176.300 -0.003 0.000 1.063 24 M CA 1.512 56.811 55.300 -0.002 0.000 1.114 24 M CB -0.056 32.543 32.600 -0.000 0.000 1.387 24 M HN 0.270 nan 8.290 nan 0.000 0.420 25 Q N 0.047 119.846 119.800 -0.001 0.000 1.975 25 Q HA -0.232 4.107 4.340 -0.002 0.000 0.205 25 Q C 1.863 177.860 176.000 -0.004 0.000 0.990 25 Q CA 2.507 58.310 55.803 -0.001 0.000 0.845 25 Q CB -0.139 28.601 28.738 0.002 0.000 0.913 25 Q HN 0.570 nan 8.270 nan 0.000 0.420 26 E N 0.030 120.228 120.200 -0.003 0.000 2.097 26 E HA -0.278 4.070 4.350 -0.002 0.000 0.196 26 E C 1.911 178.506 176.600 -0.008 0.000 1.000 26 E CA 1.436 57.834 56.400 -0.005 0.000 0.804 26 E CB -0.087 29.612 29.700 -0.003 0.000 0.740 26 E HN 0.377 nan 8.360 nan 0.000 0.454 27 E N 0.264 120.459 120.200 -0.007 0.000 2.110 27 E HA -0.177 4.171 4.350 -0.002 0.000 0.193 27 E C 1.923 178.514 176.600 -0.014 0.000 0.988 27 E CA 0.840 57.234 56.400 -0.009 0.000 0.804 27 E CB 0.060 29.756 29.700 -0.007 0.000 0.745 27 E HN 0.249 nan 8.360 nan 0.000 0.458 28 I N 0.393 120.953 120.570 -0.017 0.000 2.277 28 I HA -0.168 4.001 4.170 -0.002 0.000 0.243 28 I C 2.478 178.571 176.117 -0.039 0.000 1.094 28 I CA 0.740 62.024 61.300 -0.027 0.000 1.393 28 I CB -0.286 37.700 38.000 -0.024 0.000 1.078 28 I HN 0.132 nan 8.210 nan 0.000 0.417 29 A N 0.046 122.847 122.820 -0.031 0.000 1.997 29 A HA -0.274 4.044 4.320 -0.002 0.000 0.221 29 A C 2.189 179.755 177.584 -0.030 0.000 1.172 29 A CA 1.831 53.849 52.037 -0.031 0.000 0.645 29 A CB -0.465 18.525 19.000 -0.016 0.000 0.813 29 A HN 0.540 nan 8.150 nan 0.000 0.454 30 Q N -1.291 118.495 119.800 -0.023 0.000 2.319 30 Q HA 0.297 4.636 4.340 -0.002 0.000 0.209 30 Q C -0.098 175.891 176.000 -0.020 0.000 0.884 30 Q CA -0.241 55.551 55.803 -0.018 0.000 0.938 30 Q CB 0.243 28.974 28.738 -0.011 0.000 1.098 30 Q HN 0.610 nan 8.270 nan 0.000 0.517 31 L N 1.004 122.212 121.223 -0.025 0.000 2.466 31 L HA 0.157 4.496 4.340 -0.002 0.000 0.257 31 L C 0.228 177.080 176.870 -0.029 0.000 1.189 31 L CA 0.267 55.093 54.840 -0.024 0.000 0.813 31 L CB 0.511 42.556 42.059 -0.023 0.000 1.118 31 L HN -0.054 nan 8.230 nan 0.000 0.471 32 E N 0.064 120.251 120.200 -0.021 0.000 2.293 32 E HA 0.557 4.906 4.350 -0.002 0.000 0.270 32 E C -1.421 175.171 176.600 -0.013 0.000 0.879 32 E CA -0.643 55.747 56.400 -0.017 0.000 0.756 32 E CB 2.839 32.535 29.700 -0.008 0.000 1.208 32 E HN 0.368 nan 8.360 nan 0.000 0.428 33 V N -1.001 118.908 119.914 -0.008 0.000 3.074 33 V HA 0.778 4.896 4.120 -0.002 0.000 0.314 33 V C -0.370 175.728 176.094 0.006 0.000 1.117 33 V CA -0.792 61.508 62.300 -0.001 0.000 1.014 33 V CB 1.841 33.664 31.823 0.001 0.000 1.057 33 V HN 0.770 nan 8.190 nan 0.000 0.438 34 T N -0.097 114.459 114.554 0.002 0.000 2.809 34 T HA 0.740 5.089 4.350 -0.002 0.000 0.296 34 T C 0.239 174.934 174.700 -0.008 0.000 1.015 34 T CA 0.129 62.227 62.100 -0.004 0.000 0.954 34 T CB 0.525 69.386 68.868 -0.011 0.000 0.950 34 T HN 1.499 nan 8.240 nan 0.000 0.450 35 G N 2.315 111.108 108.800 -0.012 0.000 2.444 35 G HA2 0.597 4.556 3.960 -0.002 0.000 0.268 35 G HA3 0.597 4.556 3.960 -0.002 0.000 0.268 35 G C -0.681 174.186 174.900 -0.055 0.000 1.203 35 G CA -0.680 44.406 45.100 -0.023 0.000 0.835 35 G HN 0.805 nan 8.290 nan 0.000 0.543 36 E N -0.328 119.844 120.200 -0.046 0.000 2.393 36 E HA 0.636 4.985 4.350 -0.002 0.000 0.273 36 E C -1.251 175.322 176.600 -0.045 0.000 0.918 36 E CA -0.788 55.581 56.400 -0.051 0.000 0.773 36 E CB 2.514 32.193 29.700 -0.034 0.000 1.275 36 E HN 0.373 nan 8.360 nan 0.000 0.451 37 S N -0.547 115.124 115.700 -0.048 0.000 2.537 37 S HA 0.690 5.159 4.470 -0.002 0.000 0.270 37 S C -0.116 174.464 174.600 -0.034 0.000 1.142 37 S CA 0.264 58.439 58.200 -0.040 0.000 0.870 37 S CB 1.660 64.826 63.200 -0.057 0.000 1.112 37 S HN 0.961 nan 8.310 nan 0.000 0.466 38 G N 2.060 110.845 108.800 -0.024 0.000 2.514 38 G HA2 0.114 4.073 3.960 -0.002 0.000 0.265 38 G HA3 0.114 4.073 3.960 -0.002 0.000 0.265 38 G C 0.047 174.936 174.900 -0.019 0.000 1.150 38 G CA 0.073 45.161 45.100 -0.020 0.000 0.959 38 G HN 1.828 nan 8.290 nan 0.000 0.556 39 A N -0.119 122.690 122.820 -0.018 0.000 3.105 39 A HA 0.756 5.075 4.320 -0.002 0.000 0.336 39 A C 1.535 179.108 177.584 -0.019 0.000 1.042 39 A CA 1.352 53.379 52.037 -0.016 0.000 0.851 39 A CB -0.171 18.822 19.000 -0.012 0.000 1.068 39 A HN 2.882 nan 8.150 nan 0.000 0.477 40 G N 0.211 108.997 108.800 -0.024 0.000 2.168 40 G HA2 -0.288 3.670 3.960 -0.002 0.000 0.263 40 G HA3 -0.288 3.670 3.960 -0.002 0.000 0.263 40 G C 0.896 175.778 174.900 -0.030 0.000 0.977 40 G CA 0.593 45.676 45.100 -0.028 0.000 0.659 40 G HN 0.677 nan 8.290 nan 0.000 0.533 41 L N -0.830 120.375 121.223 -0.030 0.000 2.275 41 L HA 0.099 4.438 4.340 -0.002 0.000 0.215 41 L C 0.934 177.779 176.870 -0.041 0.000 1.119 41 L CA 0.912 55.734 54.840 -0.030 0.000 0.790 41 L CB -0.139 41.905 42.059 -0.025 0.000 0.919 41 L HN 0.212 nan 8.230 nan 0.000 0.443 42 V N 0.238 120.119 119.914 -0.055 0.000 2.540 42 V HA 0.353 4.472 4.120 -0.002 0.000 0.302 42 V C -0.394 175.643 176.094 -0.095 0.000 1.035 42 V CA -0.771 61.479 62.300 -0.082 0.000 0.873 42 V CB 1.994 33.754 31.823 -0.105 0.000 0.992 42 V HN 0.104 nan 8.190 nan 0.000 0.428 43 K N 3.329 123.668 120.400 -0.102 0.000 2.468 43 K HA 0.793 5.111 4.320 -0.002 0.000 0.252 43 K C -1.739 174.783 176.600 -0.129 0.000 0.932 43 K CA -0.755 55.472 56.287 -0.100 0.000 0.794 43 K CB 2.971 35.435 32.500 -0.061 0.000 1.241 43 K HN 0.383 nan 8.250 nan 0.000 0.428 44 V N 2.112 121.938 119.914 -0.147 0.000 2.483 44 V HA 0.306 4.424 4.120 -0.002 0.000 0.297 44 V C -0.646 175.431 176.094 -0.028 0.000 1.027 44 V CA -0.620 61.589 62.300 -0.152 0.000 0.855 44 V CB 2.094 33.658 31.823 -0.431 0.000 0.995 44 V HN 0.777 nan 8.190 nan 0.000 0.424 45 T N 7.006 121.571 114.554 0.018 0.000 2.767 45 T HA 0.696 5.045 4.350 -0.002 0.000 0.284 45 T C -0.294 174.449 174.700 0.070 0.000 0.973 45 T CA -0.104 62.016 62.100 0.032 0.000 0.996 45 T CB 0.636 69.516 68.868 0.020 0.000 0.927 45 T HN 0.665 nan 8.240 nan 0.000 0.456 46 I N 1.243 121.852 120.570 0.065 0.000 2.686 46 I HA 0.708 4.877 4.170 -0.002 0.000 0.295 46 I C -0.482 175.637 176.117 0.005 0.000 1.114 46 I CA -1.230 60.110 61.300 0.067 0.000 1.038 46 I CB 2.285 40.356 38.000 0.118 0.000 1.238 46 I HN 0.476 nan 8.210 nan 0.000 0.420 47 N N 3.575 122.264 118.700 -0.018 0.000 2.405 47 N HA 0.354 5.092 4.740 -0.002 0.000 0.269 47 N C 0.930 176.351 175.510 -0.147 0.000 1.249 47 N CA -0.058 52.959 53.050 -0.056 0.000 0.974 47 N CB 0.749 39.217 38.487 -0.031 0.000 1.204 47 N HN 0.829 nan 8.380 nan 0.000 0.565 48 G N -1.918 106.797 108.800 -0.142 0.000 2.572 48 G HA2 0.035 3.993 3.960 -0.002 0.000 0.216 48 G HA3 0.035 3.993 3.960 -0.002 0.000 0.216 48 G C 0.937 175.693 174.900 -0.240 0.000 1.133 48 G CA 0.538 45.511 45.100 -0.211 0.000 0.791 48 G HN 0.813 nan 8.290 nan 0.000 0.538 49 A N 0.108 122.848 122.820 -0.135 0.000 2.276 49 A HA 0.262 4.580 4.320 -0.002 0.000 0.212 49 A C 0.950 178.547 177.584 0.021 0.000 1.230 49 A CA 0.163 52.174 52.037 -0.042 0.000 0.844 49 A CB -0.530 18.470 19.000 -0.002 0.000 0.860 49 A HN 0.491 nan 8.150 nan 0.000 0.486 50 H N -0.828 118.244 119.070 0.004 0.000 2.862 50 H HA -0.140 4.415 4.556 -0.001 0.000 0.290 50 H C -0.035 175.287 175.328 -0.009 0.000 1.211 50 H CA 0.953 57.000 56.048 -0.002 0.000 1.140 50 H CB -1.695 28.057 29.762 -0.017 0.000 1.341 50 H HN 0.654 nan 8.280 nan 0.000 0.392 51 N N 0.825 119.558 118.700 0.055 0.000 2.419 51 N HA 0.121 4.859 4.740 -0.002 0.000 0.264 51 N C -0.110 175.433 175.510 0.054 0.000 1.031 51 N CA -0.115 52.961 53.050 0.042 0.000 0.951 51 N CB 0.950 39.453 38.487 0.025 0.000 1.101 51 N HN 0.334 nan 8.380 nan 0.000 0.488 52 C N 5.350 124.691 119.300 0.067 0.000 2.566 52 C HA 0.325 4.783 4.460 -0.002 0.000 0.393 52 C C 1.708 176.749 174.990 0.084 0.000 1.309 52 C CA -0.427 58.662 59.018 0.118 0.000 1.801 52 C CB -0.598 27.256 27.740 0.190 0.000 2.493 52 C HN 0.702 nan 8.230 nan 0.000 0.575 53 R N 3.036 123.581 120.500 0.074 0.000 2.254 53 R HA 0.216 4.554 4.340 -0.002 0.000 0.193 53 R C 0.585 176.912 176.300 0.045 0.000 0.929 53 R CA 0.203 56.331 56.100 0.047 0.000 1.038 53 R CB 0.101 30.419 30.300 0.030 0.000 1.009 53 R HN 0.772 nan 8.270 nan 0.000 0.512 54 R N 0.158 120.691 120.500 0.056 0.000 2.633 54 R HA 0.268 4.607 4.340 -0.002 0.000 0.255 54 R C -1.920 174.403 176.300 0.037 0.000 1.106 54 R CA -0.297 55.827 56.100 0.039 0.000 0.959 54 R CB 1.750 32.061 30.300 0.019 0.000 1.259 54 R HN -0.156 nan 8.270 nan 0.000 0.453 55 V N 3.101 123.032 119.914 0.028 0.000 2.555 55 V HA 0.487 4.605 4.120 -0.002 0.000 0.302 55 V C -0.633 175.448 176.094 -0.022 0.000 1.038 55 V CA -0.643 61.650 62.300 -0.012 0.000 0.887 55 V CB 1.868 33.697 31.823 0.011 0.000 0.991 55 V HN 0.767 nan 8.190 nan 0.000 0.434 56 E N 4.675 124.847 120.200 -0.047 0.000 2.244 56 E HA 0.596 4.945 4.350 -0.002 0.000 0.260 56 E C -1.399 175.173 176.600 -0.047 0.000 0.884 56 E CA -0.375 56.003 56.400 -0.037 0.000 0.777 56 E CB 2.455 32.136 29.700 -0.032 0.000 1.197 56 E HN 0.546 nan 8.360 nan 0.000 0.416 57 I N 2.371 122.921 120.570 -0.034 0.000 2.410 57 I HA 0.142 4.310 4.170 -0.002 0.000 0.286 57 I C -0.049 176.054 176.117 -0.023 0.000 1.009 57 I CA -0.726 60.554 61.300 -0.034 0.000 1.111 57 I CB 1.427 39.410 38.000 -0.027 0.000 1.262 57 I HN 0.481 nan 8.210 nan 0.000 0.443 58 D N 8.147 128.533 120.400 -0.023 0.000 2.488 58 D HA 0.025 4.664 4.640 -0.002 0.000 0.238 58 D C -1.649 174.643 176.300 -0.013 0.000 1.138 58 D CA -1.019 52.970 54.000 -0.017 0.000 0.873 58 D CB 1.766 42.556 40.800 -0.018 0.000 1.183 58 D HN 0.238 nan 8.370 nan 0.000 0.458 59 P HA -0.166 nan 4.420 nan 0.000 0.218 59 P C 1.455 178.751 177.300 -0.007 0.000 1.148 59 P CA 1.222 64.318 63.100 -0.007 0.000 0.822 59 P CB 0.036 31.732 31.700 -0.006 0.000 0.784 60 S N -0.750 114.946 115.700 -0.007 0.000 2.419 60 S HA -0.124 4.344 4.470 -0.002 0.000 0.233 60 S C 1.743 176.339 174.600 -0.007 0.000 1.016 60 S CA 1.011 59.207 58.200 -0.007 0.000 0.974 60 S CB -1.588 61.608 63.200 -0.007 0.000 0.786 60 S HN 0.113 nan 8.310 nan 0.000 0.492 61 L N 0.467 121.684 121.223 -0.009 0.000 2.610 61 L HA 0.223 4.561 4.340 -0.002 0.000 0.232 61 L C 1.908 178.774 176.870 -0.006 0.000 1.149 61 L CA 0.294 55.129 54.840 -0.009 0.000 0.872 61 L CB -0.329 41.723 42.059 -0.013 0.000 0.992 61 L HN 0.347 nan 8.230 nan 0.000 0.447 62 L N -1.887 119.333 121.223 -0.005 0.000 2.249 62 L HA 0.000 4.339 4.340 -0.002 0.000 0.207 62 L C 2.257 179.126 176.870 -0.001 0.000 1.090 62 L CA -0.011 54.828 54.840 -0.002 0.000 0.802 62 L CB -0.402 41.656 42.059 -0.002 0.000 0.947 62 L HN 0.111 nan 8.230 nan 0.000 0.453 63 E N 1.348 121.547 120.200 -0.002 0.000 2.144 63 E HA -0.275 4.073 4.350 -0.002 0.000 0.243 63 E C 0.470 177.070 176.600 -0.001 0.000 1.043 63 E CA 1.872 58.271 56.400 -0.001 0.000 0.952 63 E CB -0.346 29.353 29.700 -0.002 0.000 0.849 63 E HN 0.395 nan 8.360 nan 0.000 0.522 64 D N -0.824 119.576 120.400 -0.001 0.000 2.712 64 D HA 0.138 4.776 4.640 -0.002 0.000 0.300 64 D C -0.866 175.434 176.300 0.000 0.000 1.521 64 D CA -0.036 53.964 54.000 0.000 0.000 0.790 64 D CB 0.052 40.852 40.800 -0.000 0.000 1.155 64 D HN 0.053 nan 8.370 nan 0.000 0.456 65 D N 0.471 120.870 120.400 -0.000 0.000 2.722 65 D HA 0.025 4.663 4.640 -0.002 0.000 0.239 65 D C 1.798 178.099 176.300 0.001 0.000 1.249 65 D CA -0.107 53.893 54.000 -0.001 0.000 0.830 65 D CB 0.910 41.708 40.800 -0.003 0.000 1.025 65 D HN -0.041 nan 8.370 nan 0.000 0.486 66 K N 1.209 121.610 120.400 0.003 0.000 2.002 66 K HA -0.211 4.108 4.320 -0.002 0.000 0.209 66 K C 1.609 178.212 176.600 0.006 0.000 1.048 66 K CA 1.404 57.694 56.287 0.005 0.000 0.930 66 K CB 0.215 32.719 32.500 0.006 0.000 0.714 66 K HN 0.261 nan 8.250 nan 0.000 0.438 67 E N 0.185 120.389 120.200 0.006 0.000 2.274 67 E HA -0.135 4.213 4.350 -0.002 0.000 0.194 67 E C 2.109 178.713 176.600 0.006 0.000 0.996 67 E CA 0.800 57.205 56.400 0.008 0.000 0.840 67 E CB -0.193 29.511 29.700 0.007 0.000 0.772 67 E HN 0.185 nan 8.360 nan 0.000 0.491 68 M N 0.337 119.939 119.600 0.003 0.000 2.067 68 M HA -0.087 4.392 4.480 -0.002 0.000 0.260 68 M C 2.215 178.515 176.300 -0.001 0.000 1.069 68 M CA 1.269 56.569 55.300 0.001 0.000 1.117 68 M CB -0.374 32.225 32.600 -0.002 0.000 1.334 68 M HN 0.400 nan 8.290 nan 0.000 0.407 69 L N 0.840 122.062 121.223 -0.002 0.000 2.012 69 L HA -0.209 4.129 4.340 -0.002 0.000 0.210 69 L C 1.965 178.836 176.870 0.001 0.000 1.073 69 L CA 2.009 56.846 54.840 -0.005 0.000 0.748 69 L CB -0.750 41.308 42.059 -0.002 0.000 0.891 69 L HN 0.325 nan 8.230 nan 0.000 0.431 70 E N -0.697 119.510 120.200 0.011 0.000 2.085 70 E HA -0.293 4.056 4.350 -0.002 0.000 0.194 70 E C 1.871 178.487 176.600 0.026 0.000 0.994 70 E CA 1.545 57.959 56.400 0.023 0.000 0.801 70 E CB -0.228 29.487 29.700 0.026 0.000 0.743 70 E HN 0.614 nan 8.360 nan 0.000 0.453 71 D N 0.308 120.717 120.400 0.016 0.000 2.144 71 D HA -0.097 4.542 4.640 -0.002 0.000 0.200 71 D C 1.831 178.135 176.300 0.005 0.000 0.978 71 D CA 0.721 54.730 54.000 0.016 0.000 0.833 71 D CB 0.054 40.860 40.800 0.010 0.000 0.961 71 D HN 0.064 nan 8.370 nan 0.000 0.470 72 L N -0.580 120.637 121.223 -0.009 0.000 2.217 72 L HA -0.079 4.260 4.340 -0.002 0.000 0.211 72 L C 2.354 179.189 176.870 -0.059 0.000 1.107 72 L CA 0.238 55.061 54.840 -0.028 0.000 0.783 72 L CB -0.074 41.966 42.059 -0.033 0.000 0.919 72 L HN 0.021 nan 8.230 nan 0.000 0.442 73 V N -0.064 119.816 119.914 -0.057 0.000 2.323 73 V HA -0.242 3.877 4.120 -0.002 0.000 0.244 73 V C 2.743 178.786 176.094 -0.086 0.000 1.041 73 V CA 1.753 63.976 62.300 -0.129 0.000 1.025 73 V CB -0.764 31.034 31.823 -0.042 0.000 0.656 73 V HN 0.460 nan 8.190 nan 0.000 0.451 74 A N 0.125 122.984 122.820 0.066 0.000 1.908 74 A HA -0.169 4.149 4.320 -0.002 0.000 0.218 74 A C 2.424 180.067 177.584 0.098 0.000 1.181 74 A CA 2.267 54.400 52.037 0.160 0.000 0.627 74 A CB -0.864 18.204 19.000 0.114 0.000 0.818 74 A HN 0.579 nan 8.150 nan 0.000 0.445 75 A N -0.203 122.636 122.820 0.031 0.000 1.902 75 A HA 0.135 4.454 4.320 -0.002 0.000 0.217 75 A C 2.513 180.094 177.584 -0.007 0.000 1.181 75 A CA 2.193 54.239 52.037 0.016 0.000 0.623 75 A CB -1.033 17.966 19.000 -0.001 0.000 0.818 75 A HN 1.092 nan 8.150 nan 0.000 0.443 76 A N -0.937 121.835 122.820 -0.079 0.000 1.877 76 A HA -0.054 4.264 4.320 -0.002 0.000 0.216 76 A C 2.033 179.551 177.584 -0.109 0.000 1.186 76 A CA 1.486 53.438 52.037 -0.142 0.000 0.620 76 A CB -0.858 17.991 19.000 -0.252 0.000 0.822 76 A HN 0.519 nan 8.150 nan 0.000 0.443 77 F N 0.572 120.532 119.950 0.017 0.000 2.126 77 F HA -0.242 4.285 4.527 -0.001 0.000 0.299 77 F C 2.399 178.216 175.800 0.028 0.000 1.096 77 F CA 1.257 59.272 58.000 0.025 0.000 1.255 77 F CB -0.308 38.705 39.000 0.022 0.000 0.997 77 F HN 0.227 nan 8.300 nan 0.000 0.479 78 N N 0.213 119.030 118.700 0.196 0.000 2.166 78 N HA -0.198 4.541 4.740 -0.002 0.000 0.186 78 N C 1.444 177.004 175.510 0.084 0.000 1.019 78 N CA 1.578 54.697 53.050 0.116 0.000 0.856 78 N CB -0.725 37.811 38.487 0.082 0.000 0.993 78 N HN 0.283 nan 8.380 nan 0.000 0.426 79 D N 0.451 120.887 120.400 0.060 0.000 2.117 79 D HA 0.010 4.649 4.640 -0.002 0.000 0.198 79 D C 1.740 178.072 176.300 0.053 0.000 0.982 79 D CA 1.190 55.213 54.000 0.039 0.000 0.828 79 D CB -0.085 40.722 40.800 0.012 0.000 0.967 79 D HN 0.212 nan 8.370 nan 0.000 0.464 80 A N 0.571 123.436 122.820 0.075 0.000 1.873 80 A HA 0.094 4.412 4.320 -0.002 0.000 0.215 80 A C 2.408 180.059 177.584 0.111 0.000 1.186 80 A CA 2.126 54.217 52.037 0.089 0.000 0.616 80 A CB -1.138 17.936 19.000 0.123 0.000 0.823 80 A HN 0.299 nan 8.150 nan 0.000 0.442 81 A N 0.025 122.938 122.820 0.156 0.000 1.892 81 A HA -0.234 4.084 4.320 -0.002 0.000 0.218 81 A C 2.245 179.905 177.584 0.126 0.000 1.188 81 A CA 1.797 53.944 52.037 0.183 0.000 0.631 81 A CB -0.539 18.557 19.000 0.161 0.000 0.822 81 A HN 0.564 nan 8.150 nan 0.000 0.447 82 R N -0.954 119.597 120.500 0.084 0.000 2.096 82 R HA -0.101 4.238 4.340 -0.002 0.000 0.235 82 R C 2.467 178.795 176.300 0.047 0.000 1.127 82 R CA 1.569 57.704 56.100 0.058 0.000 0.968 82 R CB -0.280 30.046 30.300 0.042 0.000 0.861 82 R HN 0.513 nan 8.270 nan 0.000 0.440 83 R N 0.380 120.906 120.500 0.043 0.000 2.081 83 R HA -0.062 4.276 4.340 -0.002 0.000 0.235 83 R C 2.273 178.585 176.300 0.021 0.000 1.131 83 R CA 1.282 57.398 56.100 0.027 0.000 0.960 83 R CB -0.331 29.981 30.300 0.020 0.000 0.856 83 R HN 0.203 nan 8.270 nan 0.000 0.436 84 I N 0.836 121.421 120.570 0.026 0.000 2.163 84 I HA -0.299 3.869 4.170 -0.002 0.000 0.243 84 I C 2.198 178.329 176.117 0.023 0.000 1.085 84 I CA 1.492 62.790 61.300 -0.002 0.000 1.347 84 I CB -0.277 37.693 38.000 -0.050 0.000 1.044 84 I HN 0.250 nan 8.210 nan 0.000 0.408 85 E N 0.461 120.694 120.200 0.056 0.000 2.049 85 E HA -0.308 4.041 4.350 -0.002 0.000 0.198 85 E C 2.157 178.774 176.600 0.029 0.000 1.007 85 E CA 1.545 57.975 56.400 0.051 0.000 0.809 85 E CB -0.163 29.570 29.700 0.054 0.000 0.749 85 E HN 0.407 nan 8.360 nan 0.000 0.450 86 E N -0.305 119.910 120.200 0.024 0.000 2.160 86 E HA -0.185 4.164 4.350 -0.002 0.000 0.195 86 E C 1.705 178.311 176.600 0.010 0.000 0.991 86 E CA 1.394 57.804 56.400 0.016 0.000 0.810 86 E CB 0.132 29.841 29.700 0.015 0.000 0.742 86 E HN 0.198 nan 8.360 nan 0.000 0.466 87 T N -0.006 114.552 114.554 0.006 0.000 3.009 87 T HA -0.037 4.311 4.350 -0.002 0.000 0.258 87 T C 1.733 176.432 174.700 -0.001 0.000 1.063 87 T CA 0.467 62.567 62.100 -0.000 0.000 1.139 87 T CB 0.022 68.885 68.868 -0.008 0.000 0.890 87 T HN 0.155 nan 8.240 nan 0.000 0.471 88 Q N 0.808 120.610 119.800 0.002 0.000 2.079 88 Q HA -0.025 4.313 4.340 -0.002 0.000 0.200 88 Q C 2.293 178.298 176.000 0.008 0.000 0.974 88 Q CA 1.222 57.028 55.803 0.005 0.000 0.840 88 Q CB 0.053 28.800 28.738 0.015 0.000 0.898 88 Q HN 0.398 nan 8.270 nan 0.000 0.430 89 K N 0.758 121.164 120.400 0.011 0.000 1.969 89 K HA -0.190 4.128 4.320 -0.002 0.000 0.216 89 K C 1.544 178.148 176.600 0.006 0.000 1.048 89 K CA 1.648 57.941 56.287 0.010 0.000 0.948 89 K CB -0.194 32.313 32.500 0.011 0.000 0.726 89 K HN 0.324 nan 8.250 nan 0.000 0.442 90 E N 1.123 121.326 120.200 0.005 0.000 2.405 90 E HA -0.099 4.250 4.350 -0.002 0.000 0.194 90 E C 0.230 176.831 176.600 0.002 0.000 1.149 90 E CA 0.608 57.010 56.400 0.003 0.000 0.933 90 E CB 0.149 29.851 29.700 0.003 0.000 1.028 90 E HN -0.032 nan 8.360 nan 0.000 0.487 91 K N 0.570 120.971 120.400 0.001 0.000 2.681 91 K HA 0.211 4.530 4.320 -0.002 0.000 0.211 91 K C -0.338 176.262 176.600 0.001 0.000 1.075 91 K CA -0.116 56.171 56.287 0.000 0.000 1.141 91 K CB 0.443 32.942 32.500 -0.002 0.000 0.896 91 K HN 0.074 nan 8.250 nan 0.000 0.470 92 M N -0.249 119.353 119.600 0.002 0.000 2.959 92 M HA 0.328 4.806 4.480 -0.002 0.000 0.337 92 M C 0.771 177.072 176.300 0.002 0.000 1.220 92 M CA -0.507 54.795 55.300 0.003 0.000 0.893 92 M CB 0.367 32.969 32.600 0.004 0.000 1.322 92 M HN 0.126 nan 8.290 nan 0.000 0.519 93 A N -0.736 122.085 122.820 0.001 0.000 1.972 93 A HA -0.099 4.220 4.320 -0.002 0.000 0.219 93 A C 2.304 179.888 177.584 0.001 0.000 1.169 93 A CA 2.072 54.110 52.037 0.001 0.000 0.635 93 A CB -0.298 18.702 19.000 0.001 0.000 0.810 93 A HN 0.464 nan 8.150 nan 0.000 0.446 94 S N -1.018 114.683 115.700 0.001 0.000 2.363 94 S HA -0.050 4.418 4.470 -0.002 0.000 0.218 94 S C 1.086 175.687 174.600 0.001 0.000 1.035 94 S CA 1.444 59.645 58.200 0.001 0.000 1.043 94 S CB -0.401 62.800 63.200 0.001 0.000 0.986 94 S HN 0.378 nan 8.310 nan 0.000 0.423 95 V N 0.000 119.915 119.914 0.002 0.000 2.409 95 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 95 V CA 0.000 62.301 62.300 0.002 0.000 1.235 95 V CB 0.000 31.825 31.823 0.002 0.000 1.184 95 V HN 0.000 nan 8.190 nan 0.000 0.556